PC-Compounds ::= { { id { id cid 9567 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 }, element { cl, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 8, 8, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19 }, aid2 { 13, 7, 6, 7, 8, 6, 9, 7, 9, 10, 12, 13, 14, 11, 15, 20, 16, 24, 21, 22, 23, 17, 18, 25, 16, 26, 27, 19, 28, 19, 29, 30 }, order { single, double, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 }, conformers { { x { { 17118, 10, -4 }, { -1228, 10, -4 }, { 3772, 10, -4 }, { -14116, 10, -4 }, { -19204, 10, -4 }, { -1459, 10, -4 }, { -475, 10, -3 }, { 17919, 10, -4 }, { -23252, 10, -4 }, { -28623, 10, -4 }, { -36911, 10, -4 }, { 7723, 10, -4 }, { 24935, 10, -4 }, { 24469, 10, -4 }, { -42197, 10, -4 }, { -46345, 10, -4 }, { 38661, 10, -4 }, { 38194, 10, -4 }, { 45291, 10, -4 }, { -25596, 10, -4 }, { 15038, 10, -4 }, { 13024, 10, -4 }, { 2019, 10, -4 }, { -40297, 10, -4 }, { 19038, 10, -4 }, { -49535, 10, -4 }, { -56919, 10, -4 }, { 44339, 10, -4 }, { 43357, 10, -4 }, { 55978, 10, -4 } }, y { { 61, 10, -4 }, { -20658, 10, -4 }, { 2362, 10, -4 }, { 17993, 10, -4 }, { -5907, 10, -4 }, { 15311, 10, -4 }, { -8885, 10, -4 }, { -168, 10, -4 }, { 7412, 10, -4 }, { -16263, 10, -4 }, { 10288, 10, -4 }, { 27278, 10, -4 }, { -1386, 10, -4 }, { -1386, 10, -4 }, { -13262, 10, -4 }, { 5, 10, -4 }, { -3855, 10, -4 }, { -3852, 10, -4 }, { -5088, 10, -4 }, { -26678, 10, -4 }, { 27357, 10, -4 }, { 26742, 10, -4 }, { 36607, 10, -4 }, { 20603, 10, -4 }, { -442, 10, -4 }, { -21267, 10, -4 }, { 2353, 10, -4 }, { -4845, 10, -4 }, { -4811, 10, -4 }, { -7009, 10, -4 } }, z { { -25364, 10, -4 }, { 2071, 10, -4 }, { 2002, 10, -4 }, { 674, 10, -4 }, { 1165, 10, -4 }, { 1666, 10, -4 }, { 199, 10, -3 }, { 1918, 10, -4 }, { 293, 10, -4 }, { 1002, 10, -4 }, { -745, 10, -4 }, { 3087, 10, -4 }, { -10026, 10, -4 }, { 14129, 10, -4 }, { -3, 10, -3 }, { -915, 10, -4 }, { -9761, 10, -4 }, { 14394, 10, -4 }, { 245, 10, -3 }, { 164, 10, -3 }, { -5037, 10, -4 }, { 12636, 10, -4 }, { 2748, 10, -4 }, { -1394, 10, -4 }, { 23495, 10, -4 }, { -16, 10, -3 }, { -1718, 10, -4 }, { -18978, 10, -4 }, { 239, 10, -2 }, { 2659, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000255F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 787338, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20326, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10062212 137 18187081758912118923", "11132069 177 18412261714331186547", "11543360 7 15864354700618483859", "12236239 1 17748827393527078722", "12403814 3 17458062625993837581", "12553582 1 18408888425737348009", "13134695 92 15719393928002955662", "13140716 1 18338801238335991401", "13538477 17 17967537908301564530", "13862211 1 18410567405821216691", "14115302 16 17894354409792723203", "14252887 29 17632584837620276422", "14289901 80 15554446275740598811", "14386348 63 17989491805159323927", "15196674 1 18410571833795030521", "15375358 24 17917990555684030909", "15536298 74 18269833275713517977", "15848700 24 18272083915764324029", "16752209 62 18334293145550369227", "16945 1 18411422782928171649", "17804303 29 18410009961989092377", "19141452 34 17704071832911685911", "19862831 5 17967540072811970894", "200 152 16732980907995539728", "20028762 73 18057887047027107207", "20233049 118 18261112980257968100", "20279233 1 17775005682578088495", "20344682 1 17704073980331802924", "204376 136 15841259450387243646", "20600515 1 18341611533705378384", "20645476 183 17458918131407102867", "20905425 154 18054511305183229998", "21033648 29 17060043831537953963", "21267235 1 18410016559206805451", "22854114 59 16343699937146812202", "232386 152 18335983142098212445", "2334 1 18122342647544503537", "23366157 5 17898286357895131380", "23402539 116 18343293760736355062", "23532345 42 18343860035094612192", "23557571 272 18130515119599415844", "23559900 14 18342743966847984246", "2748010 2 18193553591885600865", "296302 2 15626221338113137267", "3286 77 18261385719624639631", "335352 9 18410853249011503293", "4340502 62 15051732023402064095", "43471831 8 18262794051859268866", "474 4 13685140229636807098", "5104073 3 18267870652501485355", "5902787 121 18410290358438505281", "69090 78 17346872368903139351", "7364860 26 18127692853465779824", "7495541 125 17749682899573015969", "77492 1 17676492713879319824", "81228 2 18057063318794671104", "8272917 22 14620526592117537661", "9709674 26 18122341547916694907" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37705, 10, -2 }, { 832, 10, -2 }, { 186, 10, -2 }, { 134, 10, -2 }, { 176, 10, -2 }, { 86, 10, -2 }, { 72, 10, -2 }, { -225, 10, -2 }, { -41, 10, -2 }, { 94, 10, -2 }, { -22, 10, -2 }, { -17, 10, -1 }, { -9, 10, -2 }, { 2, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 823943, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2049, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.18", "10 -0.15", "11 -0.15", "12 0.06", "13 0.18", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.24", "30 0.15", "4 -0.63", "5 0.09", "6 0.45", "7 0.54", "8 0.12", "9 0.18" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 2 acceptor", "6 3 4 5 6 7 9 rings", "6 5 9 10 11 15 16 rings", "6 8 13 14 17 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }